5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

C22H16ClF2N7O — CID 57488712

IUPAC5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C22H16ClF2N7O/c1-2-14(30-20-17-19(27-9-26-17)28-10-29-20)21-31-15-8-3-5-11(23)16(15)22(33)32(21)18-12(24)6-4-7-13(18)25/h3-10,14H,2H2,1H3,(H2,26,27,28,29,30)
InChIKeyXSSYYHQNXNHAIK-UHFFFAOYSA-N
MW467.87 g/mol
LogP4.55
Rot. Bonds5

About 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 57488712) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID57488712
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C22H16ClF2N7O/c1-2-14(30-20-17-19(27-9-26-17)28-10-29-20)21-31-15-8-3-5-11(23)16(15)22(33)32(21)18-12(24)6-4-7-13(18)25/h3-10,14H,2H2,1H3,(H2,26,27,28,29,30)
InChIKeyXSSYYHQNXNHAIK-UHFFFAOYSA-N
XLogP4.55
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 57488712) is 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is XSSYYHQNXNHAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c1-2-14(30-20-17-19(27-9-26-17)28-10-29-20)21-31-15-8-3-5-11(23)16(15)22(33)32(21)18-12(24)6-4-7-13(18)25/h3-10,14H,2H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 467.87 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 57488712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).